N-[2-(3-methoxyphenyl)ethyl]-6-(4-methylsulfanylphenyl)-2-(4-oxidanylpiperidin-1-yl)pyridin-1-ium-3-carboxamide

Systemtic Name: N-[2-(3-methoxyphenyl)ethyl]-6-(4-methylsulfanylphenyl)-2-(4-oxidanylpiperidin-1-yl)pyridin-1-ium-3-carboxamide Openeye Name: 2-(4-hydroxy-1-piperidyl)-N-[2-(3-methoxyphenyl)ethyl]-6-(4-methylsulfanylphenyl)pyridin-1-ium-3-carboxamide CAS Name: 2-(4-hydroxy-1-piperidinyl)-N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylthio)phenyl]-3-pyridin-1-iumcarboxamide IUPAC Name: 2-(4-hydroxypiperidin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]-6-(4-methylsulfanylphenyl)pyridin-1-ium-3-carboxamide Traditional Name: 2-(4-hydroxypiperidino)-N-[2-(3-methoxyphenyl)ethyl]-6-[4-(methylthio)phenyl]pyridin-1-ium-3-carboxamide Formula: C27H32N3O3S+ MolecularWeight: 478.62628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CCNC(=O)C2=C([NH+]=C(C=C2)C3=CC=C(C=C3)SC)N4CCC(CC4)O

Isomeric SMILES

COC1=CC=CC(=C1)CCNC(=O)C2=C([NH+]=C(C=C2)C3=CC=C(C=C3)SC)N4CCC(CC4)O

InChI

InChI=1S/C27H31N3O3S/c1-33-22-5-3-4-19(18-22)12-15-28-27(32)24-10-11-25(20-6-8-23(34-2)9-7-20)29-26(24)30-16-13-21(31)14-17-30/h3-11,18,21,31H,12-17H2,1-2H3,(H,28,32)/p+1